N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine

C12H23NS — CID 63981701

IUPACN-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNCC1CC=CCC1
InChIInChI=1S/C12H23NS/c1-11(10-14-2)8-13-9-12-6-4-3-5-7-12/h3-4,11-13H,5-10H2,1-2H3
InChIKeyAYTIWBVBRBBCFO-UHFFFAOYSA-N
MW213.39 g/mol
LogP2.93
Rot. Bonds6

About N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine

N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 63981701) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
PubChem CID63981701
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNCC1CC=CCC1
InChIInChI=1S/C12H23NS/c1-11(10-14-2)8-13-9-12-6-4-3-5-7-12/h3-4,11-13H,5-10H2,1-2H3
InChIKeyAYTIWBVBRBBCFO-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine (CID 63981701) is N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine is CSCC(C)CNCC1CC=CCC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is AYTIWBVBRBBCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-11(10-14-2)8-13-9-12-6-4-3-5-7-12/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine?
N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 213.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63981701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).